DFT study of new organic materials based on PEDOT and 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzanamine

Abstract In the present study, we theoretically determine the optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of new materials from the conjugated polymer poly (3,4-ethylenedioxythiophene) (PEDOT) doped with halogens (Fluorine and Chlorine) combined with the organic semiconductor 4-[2-(2-N, N-dihydroxy amino thiophene) vinyl] benzamine (DATVB). The molecular geometry of the ground state, the optoelectronics and electronics parameters have been calculated by combining the 6-311++G (d, p) basis set with functionals of the density functional theory (DFT). The functionals B3LYP and the CAM-B3LYP have been used for NLO parameters. The energy gaps obtains for all the compounds are less than 3.0 eV. These results clearly show that PEDOT and its derivatives can be considerated as good semiconductors. They can be tested for use in the manufacture of organic solar cells (OSC) and organic light emitting diodes (OLED). The first order hyperpolarisabilities of these PEDOT hybrid compounds are much higher than those of the reference compound for NLO applications, namely para-nitroaniline (p-NA), which opens up a new field of application of PEDOT in NLO devices. The thermodynamic parameters such as the zero point vibrational energy (ZPVE), the enthalpy (H), the heat capacity at constant volume (Cv), the entropy (S) and the free energy (G) have been calculated and reported herein.

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Quantum Mechanical Investigations into Thermochemistry Properties and Electronic, Structural of Nanocrystals

Al-Mustansiriyah Journal of Science ◽

10.23851/mjs.v29i3.632 ◽

2019 ◽

Vol 29 (3) ◽

pp. 133

Author(s):

Huda M. Jawad

Keyword(s):

Density Functional ◽

Gallium Phosphide ◽

Zero Point ◽

Basis Set ◽

Quantum Mechanical ◽

Generalized Gradient ◽

Actual System ◽

Functional Theory ◽

Point Energy ◽

The Density Functional Theory

This paper presents quantum mechanical investigations that is into electronic and thermochemistry properties of Gallium phosphide. It also investigates diamondoids and nanocrystals using the density functional theory. This is done at the generalized gradient approximation of Perdew et al basis set. This has been used to create Gaussian 09 program auxiliary by Gaussian view. In order to full investigate the ionization potential, affinity, valance bond, conduction bond, zero point energy and thermochemistry properties. The result GaP diamondoids. Electron affinity and conduction band, decreases as a function of the total number of Ga and P atoms in most of the investigated range. Ionization energies zero point and valance bands increased with the number of Ga and P atoms but there are fluctuations in tetramantane and hexamantane In fact, since the present diamondoids are built from nearly cubic cages. Thermochemistry entails calculation of frequency which also includes thermochemical analysis of actual system comprising of thermal energy correction, heat capacity and entropy.

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Interatomic Potential and Thermodynamic Property of Diatomic Uranium

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.550-553.2810 ◽

2012 ◽

Vol 550-553 ◽

pp. 2810-2813 ◽

Cited By ~ 2

Author(s):

Xiu Lin Zeng ◽

Xue Hai Ju ◽

Si Yu Xu

Keyword(s):

Density Functional ◽

Vibrational Energy ◽

Interatomic Potential ◽

Zero Point ◽

Dft Method ◽

Basis Set ◽

Functional Theory ◽

Lennard Jones ◽

Anharmonicity Constant ◽

The Relationship

Potential energy scan for U2 was performed by density functional theory (DFT) method at the B3LYP level in combination with the (ECP80MWB_AVQZ + 2f) basis set. The dissociation energy of U2, after being corrected for the zero-point vibrational energy, is 2.482 eV, which is in good agreement with the experiment. The calculated energy was fit to the typical potential functions of Morse, Lennard-Jones (L-J) and Rydberg. Both the Morse and Rydberg functions are good representatives of the potentials, but the Lennard-Jones function is not. The anharmonicity constant is very small. The anharmonic frequency is 113.99 cm–1. Thermodynamic properties of entropy and heat capacity at 298.2 K – 1500 K were calculated by using DFT-B3LYP computational results and Morse parameters, respectively. The relationship between entropy and temperature was established.

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A Density Functional Theory Study of the Isomerization of Substituted 2and#39;-hydroxychalcones to the Corresponding Flavanones

Journal of the chemical society of pakistan ◽

10.52568/000549/jcsp/43.01.2021 ◽

2021 ◽

Vol 43 (1) ◽

pp. 25-25

Author(s):

Said Abdelqadar Said Said Abdelqadar Said ◽

Omar A Shareef and Abdulkhalik S Alkazzaz Omar A Shareef and Abdulkhalik S Alkazzaz

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Ring Closure ◽

Basis Set ◽

Functional Theory ◽

Rate Determining Step ◽

The Density Functional Theory ◽

Electronic And Structural Properties ◽

Maximum Hardness Principle

The transformation of 2and#39;-hydroxychalcones to their corresponding flavanones was studied theoretically by the use of the density functional theory (DFT) with B3-LYP/ 6-311G basis set to get important information about the role of both of electronic and structural properties in this process. The obtained energies were found to be in agreement with our previous results that obtained from HPLC studies. The estimated hardness, polarizability, and electrophilicity profiles were found to obey the maximum hardness principle (MHP), minimum polarizability principle (MPP), and the minimum electrophilicity principle (MEP) respectively. Flavanone ring closure was found to be the rate-determining step.

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Molecular Geometry, NLO, MEP, HOMO-LUMO and Mulliken Charges of Substituted Piperidine Phenyl Hydrazines by Using Density Functional Theory

Asian Journal of Chemistry ◽

10.14233/ajchem.2020.22444 ◽

2019 ◽

Vol 32 (2) ◽

pp. 401-407

Author(s):

M. Dinesh Kumar ◽

P. Rajesh ◽

R. Priya Dharsini ◽

M. Ezhil Inban

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Chemical Reactivity ◽

Molecular Geometry ◽

Basis Set ◽

Functional Theory ◽

B3lyp Method ◽

Reactivity Descriptor ◽

Homo Lumo ◽

Optimized Geometries

The quantum chemical calculations of organic compounds viz. (E)-1-(2,6-bis(4-chlorophenyl)-3-ethylpiperidine-4-ylidene)-2-phenyl-hydrazine (3ECl), (E)-1-(2,6-bis(4-chlorophenyl)-3-methylpiperidine-4-ylidene)-2-phenylhydrazine (3MCl) and (E)-1-(2,6-bis(4-chloro-phenyl)-3,5-dimethylpiperidine-4-ylidene)-2-phenylhydrazine (3,5-DMCl) have been performed by density functional theory (DFT) using B3LYP method with 6-311G (d,p) basis set. The electronic properties such as Frontier orbital and band gap energies have been calculated using DFT. Global reactivity descriptor has been computed to predict chemical stability and reactivity of the molecule. The chemical reactivity sites of compounds were predicted by mapping molecular electrostatic potential (MEP) surface over optimized geometries and comparing these with MEP map generated over crystal structures. The charge distribution of molecules predict by using Mulliken atomic charges. The non-linear optical property was predicted and interpreted the dipole moment (μ), polarizability (α) and hyperpolarizability (β) by using density functional theory.

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Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

Open Chemistry ◽

10.2478/s11532-006-0061-x ◽

2007 ◽

Vol 5 (1) ◽

pp. 201-220 ◽

Cited By ~ 12

Author(s):

Khaled Bahgat ◽

Abdel Ragheb

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Basis Set ◽

Normal Coordinate ◽

Functional Theory ◽

The Density Functional Theory ◽

Vibrational Bands ◽

Good Agreement

AbstractThe geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

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Quantum chemical studies on the molecular structure, spectroscopic and electronic properties of (6-Methoxy-2-oxo-2H-chromen-4-yl)-methyl pyrrolidine-1-carbodithioate

Materials Science-Poland ◽

10.1515/msp-2016-0115 ◽

2016 ◽

Vol 34 (4) ◽

pp. 886-904 ◽

Cited By ~ 5

Author(s):

Meryem Evecen ◽

Hasan Tanak

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Absorption Spectra ◽

Chemical Shifts ◽

Density Functional Theory Calculations ◽

Molecular Geometry ◽

Basis Set ◽

Functional Theory ◽

Hartree Fock ◽

Chemical Studies

AbstractIn this paper, the molecular geometry, vibrational frequencies and chemical shifts of (6-Methoxy-2-oxo-2H-chromen-4-yl)methyl pyrrolidine-1-carbodithioate in the ground state have been calculated using the Hartree-Fock and density functional methods with the 6-311++G(d,p) basis set. To investigate the nonlinear optical properties of the title compound, the polarizability and the first hyperpolarizability were calculated. The conformational properties of the molecule have been determined by analyzing molecular energy properties. Using the time dependent density functional theory, electronic absorption spectra have been calculated. Frontier molecular orbitals, natural bond orbitals, natural atomic charges and thermodynamical parameters were also investigated by using the density functional theory calculations.

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The difference in stability between 5′R and 5′S diastereomers of 5′,8-cyclopurine-2′-deoxynucleosides. DFT study in gaseous and aqueous phase

Open Chemistry ◽

10.2478/s11532-009-0104-1 ◽

2010 ◽

Vol 8 (1) ◽

pp. 134-141 ◽

Cited By ~ 1

Author(s):

Boleslaw Karwowski

Keyword(s):

Density Functional ◽

Bond Cleavage ◽

Basis Set ◽

Small Range ◽

Functional Theory ◽

The Density Functional Theory ◽

Formic Acid Hydrolysis ◽

The Difference ◽

The Stability ◽

First Time

AbstractOxidatively generated damage to DNA frequently appears in the human genome as an effect of aerobic metabolism or as the result of exposure to exogenous oxidizing agents. Due to these facts it has been decided to calculate the stability of 5′,8-cyclo-2′-deoxyadenosine/guanosine (cdA, cdG) in their 5′R and 5′S diastereomeric forms. For all points of quantum mechanics studies presented, the density functional theory (DFT) with B3LYP parameters on 6-311++G** basis set level was used. The calculations showed a significant negative enthalpy for glycosidic bond cleavage reaction for cationic forms and slightly negative for neutral ones. The preliminary study of the discussed process has shown the nature of stepwise nucleophilic substitution DN*AD type mechanism. Surprisingly, the different values in free energy, between short-lived oxacarbenium ion intermediates, have been found to lie over a relatively small range, around 1 and 2.8 kcal mol−1. For anions, the decomposition enthalpies were found as positive in aqueous phases. These theoretical results are supported by the formic acid hydrolysis experiments of both diastereomers of cdA, for the first time. (5′S)cdA exhibited higher stability than (5′R)cdA.

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Structural characterization of kaempferol: a spectroscopic and computational study

Macedonian Journal of Chemistry and Chemical Engineering ◽

10.20450/mjcce.2019.1333 ◽

2019 ◽

Vol 38 (1) ◽

pp. 49 ◽

Cited By ~ 2

Author(s):

Dejan Milenković ◽

Jasmina M Dimitrić Marković ◽

Dušan Dimić ◽

Svetlana Jeremić ◽

Dragan Amić ◽

...

Keyword(s):

Density Functional ◽

Computational Study ◽

Chemical Shifts ◽

Absolute Error ◽

Nbo Analysis ◽

Basis Set ◽

Functional Theory ◽

The Density Functional Theory ◽

Spectroscopic Characteristics

Calculations based on the density functional theory, with the B3LYP functional and the 6-311++G(d,p) basis set, were performed with the aim of confirming the molecular structure and spectroscopic characteristics of kaempferol, a naturally occurring flavonoid molecule. The electronic structure of kaempferol was examined using NBO analysis. The assigning of the experimentally obtained IR and Raman spectra was performed after the best-fit-based comparison with theoretical spectra. The 13C and 1H NMR experimental spectra were related to the theoretically obtained values of the chemical shifts determined by the GIAO method. The correlation coefficient and the average absolute error values proved B3LYP-D3 to be an adequate method in describing the NMR parameters of kaempferol. Molecular docking analysis was carried out in order to identify the potency of inhibition of the title molecule against human procalcitonin. The inhibition activity was obtained for 10 conformations of ligand inside the protein.

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Synthesis, Spectroscopic Investigation and Computational Studies of 2-Formyl-4-(Phenyldiazenyl)Phenyl Methyl Carbonate and 4-((4-Chlorophenyl)Diazenyl)-2-Formylphenyl Methyl Carbonate

International Letters of Chemistry Physics and Astronomy ◽

10.18052/www.scipress.com/ilcpa.66.38 ◽

2016 ◽

Vol 66 ◽

pp. 38-70 ◽

Cited By ~ 1

Author(s):

A. Arokiasamy ◽

G. Manikandan ◽

V. Thanikachalam ◽

K. Gokula Krishnan

Keyword(s):

Total Energy ◽

Density Functional ◽

Vibrational Energy ◽

Zero Point ◽

Basis Set ◽

Stable Configuration ◽

Vibrational Assignments ◽

Computational Optimization ◽

Methyl Carbonate ◽

Surface Scan

Two new compounds namely 2-formyl-4-(phenyldiazenyl)phenyl methyl carbonate (FPMC) and 4-((4-chlorophenyl) diazenyl)-2-formylphenyl methyl carbonate (CFPMC) have been synthesized and have characterized using FT-IR, FT-Raman,1H and13C NMR techniques. Computational optimization studies have been carried out using Hatree–Fock (HF) and Density Functional Theory (DFT–B3LYP) methods with 6–31+G(d, p) basis set ofGaussian 09Wsoftware. The stable configuration of the title compounds were achieved theoretically by potential energy surface scan analysis. The complete vibrational assignments were performed on the basis of total energy distribution (TED) and natural bonding orbital (NBO) have been studied. Various parameters such as EHOMO, ELUMO,total energy, dipole moment, polarizability, first order hyperpolarizability, zero–point vibrational energy as well as thermal properties were analyzed and reported for the title compounds.

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